相关论文: Behavior of Lithium Oxide at Superionic Transition…
We consider the temperature dependence of the sound attenuation and sound velocity in layered impure metals due to superconducting fluctuations of the order parameter above the critical temperature. We obtain the dependence on material…
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…
Ultracold collisions of LiO molecules in the $^{2}\Pi_{3/2}$ ground state are considered, under the influence of either an external magnetic or electric field. Inelastic collisions are shown to be suppressed in the presence of modest…
We present the structural, electronic and superconducting properties of Li2B2 under pressure within the framework of the density functional theory. The structural parameters, electronic band structure, phonon frequency of the E2g phonon…
Indium iodides, which adopt layered or molecular-crystal-like arrangements depending on composition, are expected to exhibit low lattice thermal conductivity because of their heavy constituent atoms and weak In-I bonding. In this work, we…
Models of the solar transition region made from lines other than those of helium cannot account for the strength of the helium lines. However, the collisional excitation rates of the helium resonance lines are unusually sensitive to the…
We investigate lattice dynamics in LaCoO$_3$ using inelastic neutron and x-ray scattering over $T = 2\mbox{-}650\,\mathrm{K}$, spanning the spin-state crossover at $T_{1} \approx 100\,\mathrm{K}$ and the insulator--metal transition at…
In the quest of finding novel and efficient batteries, a great interest has raised in K-based honeycomb layer oxide materials both for their fundamental properties and potential applications. A key issue in the realization of efficient…
Thermal runaway in lithium-ion batteries is governed by the poorly-understood initiation phase, where localised heating introduces instability. Here we identify the three key components that trigger thermal runaway, decreases in local…
Superionic conductors, or solid-state ion-conductors surpassing 0.01 S/cm in conductivity, can enable more energy dense batteries, robust artificial ion pumps, and optimized fuel cells. However, tailoring superionic conductors require…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
Neural network potential based molecular dynamics (MD) simulations on the excellent H conductor LaH2.75O0.125 show that O starts diffusing above a critical temperature of Tc~550 K, according to the variance of atom positions regardless of…
Molecular vibrational transitions are prime candidates for model-independent searches for variation of the proton-to-electron mass ratio. Searches for present-day variation achieve highest sensitivity with deep molecular potentials. We…
Doped lithium lanthanum zirconium oxide (LLZO) is a promising class of solid electrolytes for lithium-ion batteries due to their good electrochemical stability and compatibility with Li metal anodes. Ionic diffusivity in these ceramics is…
The dynamic structures of the cubic and tetragonal phase in BaTiO3 and its dielectric response above the cubic-to-tetragonal phase transition temperature (Tp) are studied by first-principles molecular dynamics (MD) simulation. It's shown…
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…
Using direct atomic simulations, the vibration scattering time scales are characterized, and then the nature and the quantitative weight of thermal excitations are investigated in an example system Li2S from its amorphous solid state to its…
Under pressure cesium undergoes a transition from a high-pressure fcc phase (Cs-II) to a collapsed fcc phase (Cs-III) near 4.2GPa. At 4.4GPa there follows a transition to the tetragonal Cs-IV phase. In order to investigate the lattice…